[2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone

C21H13F2N3OS — CID 5330619

IUPAC[2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1ccccc1
InChIInChI=1S/C21H13F2N3OS/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
InChIKeyMUASSOXJDXNHOV-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.19
Rot. Bonds4

About [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone

[2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone (PubChem CID 5330619) has the molecular formula C21H13F2N3OS and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
PubChem CID5330619
Molecular FormulaC21H13F2N3OS
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC Name[2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1ccccc1
InChIInChI=1S/C21H13F2N3OS/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
InChIKeyMUASSOXJDXNHOV-UHFFFAOYSA-N
XLogP4.19
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone (CID 5330619) is [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone is Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1ccccc1.
What is the InChIKey of [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is MUASSOXJDXNHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3OS/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2.
What are the key properties of [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
[2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 393.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(benzenecarbonothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 5330619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).